MELOXICAM_2

Title:	MELOXICAM_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285891
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H14N3O4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
MELOXICAM_2
C	5.217153	-0.096102	-0.363347
C	4.206039	0.851476	-0.393738
C	2.882389	0.458290	-0.235496
C	2.603155	-0.902236	-0.060581
C	3.605670	-1.850323	-0.018853
C	4.922077	-1.437515	-0.173024
H	6.245328	0.217573	-0.483675
H	4.435910	1.898362	-0.534022
C	1.798760	1.450294	-0.248037
H	3.359488	-2.892324	0.135337
H	5.718428	-2.168972	-0.142902
C	0.540306	1.155794	0.235133
S	0.919915	-1.373393	0.092716
O	0.311860	-1.334843	-1.213864
O	0.795940	-2.537530	0.896250
N	0.285491	-0.084194	0.897041
C	0.430214	-0.069047	2.361494
H	-0.250621	0.682307	2.756201
H	0.154994	-1.041114	2.759014
H	1.449984	0.180726	2.663925
C	-0.502151	2.134176	0.096401
N	-1.852313	1.790873	0.392955
O	-0.303970	3.297527	-0.215575
C	-2.591532	0.720997	0.010114
C	-3.193020	-1.252712	-0.943353
C	-4.388086	-0.918733	-0.436101
H	-2.939067	-2.139305	-1.502166
S	-4.251040	0.601085	0.398857
N	-2.199949	-0.319250	-0.697080
C	-5.683896	-1.651204	-0.511827
H	-6.440923	-1.061325	-1.028359
H	-5.544088	-2.580619	-1.060068
H	-6.060174	-1.894573	0.481544
H	-2.387372	2.628086	0.578993
O	2.107380	2.606584	-0.772994
H	1.335951	3.210223	-0.674195
H	-1.231564	-0.507177	-0.993841

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.386608
C1	C2	1.386066
C1	H7	1.081672
C2	C3	1.389851
C2	H8	1.080967
C3	C9	1.469177
C3	C4	1.399856
C4	S13	1.754647
C4	C5	1.380452
C5	C6	1.388203
C5	H10	1.081733
C6	H11	1.081717
C9	C12	1.379815
C9	O35	1.306841
C12	C21	1.436382
C12	N16	1.428504
S13	N16	1.646653
S13	O14	1.441655
S13	O15	1.419948
N16	C17	1.471665
C17	H20	1.092603
C17	H18	1.088055
C17	H19	1.085671
C21	N22	1.424338
C21	O23	1.220652
N22	C24	1.355598
N22	H34	1.010853
C24	S28	1.708645
C24	N29	1.317412
C25	N29	1.384988
C25	C26	1.340533
C25	H27	1.078337
C26	S28	1.739478
C26	C30	1.490427
N29	H37	1.030123
C30	H31	1.089886
C30	H33	1.089770
C30	H32	1.088084
O35	H36	0.984502

Total SCF energy

	Value	Units
Total Energy	-1803.34355209	Eh
Nuclear Repulsion	2373.03747647	Eh
Electronic Energy	-4176.38102856	Eh
One Electron Energy	-7167.58722594	Eh
Two Electron Energy	2991.20619738	Eh
Potential Energy	-3600.09906654	Eh
Kinetic Energy	1796.75551446	Eh
Virial Ratio	2.00366663
Dispersion correction	-0.021171048	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01834	0.25084	-1.76750
y	-5.24804	5.33584	0.08780
z	2.81873	-2.41150	0.40723
μ [Debye]			4.61573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1803.34355209	Eh
Final Single Point Energy	-1803.37322636
Nuclear Repulsion	2373.03747647	Eh
Zero point vibrational energy	0.28144737	Eh
Dispersion correction	-0.021171048	Eh


Total enthalpy	-1803.0707829	Eh
Final Gibbs free energy	-1803.13800048	Eh

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